N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-methylfuran-2-carboxamide

• ChemBase编号: 373922
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(c1c(cco1)C)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1occc1C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H28N2O2/c1-14-9-11-22-17(14)18(21)19-16-8-5-10-20(13-16)12-15-6-3-2-4-7-15/h9,11,15-16H,2-8,10,12-13H2,1H3,(H,19,21)
• InChIKey: XKOZBGMXSGIURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-methylfuran-2-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.654294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.08210729
• LogD (pH = 7.4): 1.726322
• Log P: 3.2197225
• 摩尔折射率: 88.4405 cm^3
• 极化性: 33.96251 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.74
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4